#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:33:45 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062445
loop_
_publ_author_name
'Trivedi, Manoj'
'Singh, Gurmeet'
'Sharma, Raj Kishore'
'Rath, Nigam P.'
'Husain, Ahmad'
_publ_section_title
;
 Synthetic, spectral, structural and catalytic activities of 3-D metal
 format/acetate framework materials for CO2 conversion
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10585
_journal_page_last               10592
_journal_paper_doi               10.1039/D3NJ01463K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C2 H6 Cu O6'
_chemical_formula_sum            'C2 H6 Cu O6'
_chemical_formula_weight         189.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-12 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.021(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4955(15)
_cell_length_b                   7.0739(14)
_cell_length_c                   9.4178(18)
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      3.61
_cell_volume                     561.73(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3631
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.042
_diffrn_reflns_theta_min         3.612
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0264(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+0.0838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1424
_reflns_number_total             1690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01463k2.cif
_cod_data_source_block           r13317
_cod_depositor_comments
'Adding full bibliography for 7062444--7062445.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062445
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.573
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.5000 0.5000 0.00493(8) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 1.0000 0.5000 0.00642(8) Uani 1 2 d S . P . .
O1 O 0.79603(10) 0.64081(14) 0.50782(10) 0.0085(2) Uani 1 1 d . . . . .
O2 O 0.57004(10) 0.69542(15) 0.59789(10) 0.0109(2) Uani 1 1 d . . . . .
O3 O 0.71494(12) 1.00372(15) 0.43208(11) 0.0088(2) Uani 1 1 d . . . . .
O4 O 0.58552(11) 1.11938(15) 0.67962(10) 0.0110(2) Uani 1 1 d . . . . .
O5 O 0.91418(10) 0.26722(13) 0.57478(9) 0.00795(19) Uani 1 1 d . . . . .
O6 O 0.90037(10) 0.09303(15) 0.76892(10) 0.0101(2) Uani 1 1 d . . . . .
C1 C 0.68280(14) 0.5904(2) 0.57638(14) 0.0086(3) Uani 1 1 d . . . . .
H1 H 0.6874(19) 0.462(2) 0.6104(18) 0.010 Uiso 1 1 d . U . . .
C2 C 0.97029(14) 0.2077(2) 0.69874(13) 0.0084(3) Uani 1 1 d . . . . .
H2 H 1.0718(19) 0.257(2) 0.7386(16) 0.010 Uiso 1 1 d . U . . .
H4A H 0.533(2) 1.135(3) 0.752(2) 0.026(5) Uiso 1 1 d . . . . .
H4B H 0.683(3) 1.096(3) 0.710(2) 0.039(6) Uiso 1 1 d . . . . .
H3A H 0.753(2) 0.899(3) 0.456(2) 0.029(6) Uiso 1 1 d . . . . .
H3B H 0.774(3) 1.086(3) 0.470(2) 0.031(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O5 180.0 3_766 . ?
O5 Cu1 O1 87.54(4) 3_766 . ?
O5 Cu1 O1 92.46(4) . . ?
O5 Cu1 O1 92.46(4) 3_766 3_766 ?
O5 Cu1 O1 87.54(4) . 3_766 ?
O1 Cu1 O1 180.0 . 3_766 ?
O5 Cu1 O6 89.41(4) 3_766 2_756 ?
O5 Cu1 O6 90.59(4) . 2_756 ?
O1 Cu1 O6 92.42(4) . 2_756 ?
O1 Cu1 O6 87.58(4) 3_766 2_756 ?
O5 Cu1 O6 90.59(4) 3_766 4_565 ?
O5 Cu1 O6 89.41(4) . 4_565 ?
O1 Cu1 O6 87.58(4) . 4_565 ?
O1 Cu1 O6 92.42(4) 3_766 4_565 ?
O6 Cu1 O6 180.0 2_756 4_565 ?
O4 Cu2 O4 180.00(3) 3_676 . ?
O4 Cu2 O3 90.79(4) 3_676 3_676 ?
O4 Cu2 O3 89.21(4) . 3_676 ?
O4 Cu2 O3 89.21(4) 3_676 . ?
O4 Cu2 O3 90.79(4) . . ?
O3 Cu2 O3 180.0 3_676 . ?
O4 Cu2 O2 89.60(4) 3_676 . ?
O4 Cu2 O2 90.40(4) . . ?
O3 Cu2 O2 93.36(4) 3_676 . ?
O3 Cu2 O2 86.64(4) . . ?
O4 Cu2 O2 90.40(4) 3_676 3_676 ?
O4 Cu2 O2 89.60(4) . 3_676 ?
O3 Cu2 O2 86.64(4) 3_676 3_676 ?
O3 Cu2 O2 93.36(4) . 3_676 ?
O2 Cu2 O2 180.0 . 3_676 ?
C1 O1 Cu1 126.05(9) . . ?
C1 O2 Cu2 129.33(9) . . ?
Cu2 O3 H3A 103.8(14) . . ?
Cu2 O3 H3B 114.1(15) . . ?
H3A O3 H3B 109(2) . . ?
Cu2 O4 H4A 124.2(12) . . ?
Cu2 O4 H4B 116.5(15) . . ?
H4A O4 H4B 109.7(18) . . ?
C2 O5 Cu1 119.36(8) . . ?
C2 O6 Cu1 122.56(8) . 2_746 ?
O2 C1 O1 123.92(13) . . ?
O2 C1 H1 120.5(10) . . ?
O1 C1 H1 115.5(10) . . ?
O6 C2 O5 123.51(11) . . ?
O6 C2 H2 119.6(10) . . ?
O5 C2 H2 116.9(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.9659(10) 3_766 ?
Cu1 O5 1.9659(10) . ?
Cu1 O1 2.0079(9) . ?
Cu1 O1 2.0079(9) 3_766 ?
Cu1 O6 2.3314(10) 2_756 ?
Cu1 O6 2.3314(10) 4_565 ?
Cu2 O4 1.9499(10) 3_676 ?
Cu2 O4 1.9499(10) . ?
Cu2 O3 2.0074(11) 3_676 ?
Cu2 O3 2.0074(11) . ?
Cu2 O2 2.3900(11) . ?
Cu2 O2 2.3900(11) 3_676 ?
O1 C1 1.2732(15) . ?
O2 C1 1.2482(16) . ?
O3 H3A 0.83(2) . ?
O3 H3B 0.82(2) . ?
O4 H4A 0.87(2) . ?
O4 H4B 0.86(2) . ?
O5 C2 1.2773(15) . ?
O6 C2 1.2424(16) . ?
O6 Cu1 2.3314(10) 2_746 ?
C1 H1 0.959(17) . ?
C2 H2 0.963(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O5 0.959(17) 2.427(17) 3.0163(17) 119.4(13) .
C2 H2 O6 0.963(16) 2.390(18) 2.9408(18) 115.9(12) 2_756
O4 H4A O2 0.87(2) 1.80(2) 2.6652(14) 174(2) 2_656
O4 H4B O6 0.86(2) 1.86(2) 2.7105(14) 169(2) 1_565
O3 H3A O1 0.83(2) 1.92(2) 2.7301(15) 168(2) .
O3 H3A O2 0.83(2) 2.60(2) 3.0299(15) 113.6(17) .
O3 H3B O5 0.82(2) 1.94(2) 2.7549(14) 175(2) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O2 C1 O1 9.11(19) . . . . ?
Cu1 O1 C1 O2 167.79(9) . . . . ?
Cu1 O6 C2 O5 -176.58(9) 2_746 . . . ?
Cu1 O5 C2 O6 161.50(10) . . . . ?
